Merge pull request #286 from peastman/master

Added methods for changing default parameters on barostats and thermostats

openmmapi/include/openmm/AndersenThermostat.h

@@ -74,6 +74,15 @@ public:
     double getDefaultTemperature() const {
         return defaultTemp;
     }
+    /**
+     * Set the default temperature of the heat bath.  This will affect any new Contexts you create,
+     * but not ones that already exist.
+     *
+     * @param temperature         the default temperature of the heat bath (in Kelvin)
+     */
+    void setDefaultTemperature(double temperature) {
+        defaultTemp = temperature;
+    }
     /**
      * Get the default collision frequency (in 1/ps).
      *
@@ -82,6 +91,15 @@ public:
     double getDefaultCollisionFrequency() const {
         return defaultFreq;
     }
+    /**
+     * Set the default collision frequency.  This will affect any new Contexts you create,
+     * but not ones that already exist.
+     *
+     * @param frequency         the default collision frequency (in 1/ps)
+     */
+    void setDefaultCollisionFrequency(double frequency) {
+        defaultFreq = frequency;
+    }
     /**
      * Get the random number seed.  See setRandomNumberSeed() for details.
      */

openmmapi/include/openmm/MonteCarloAnisotropicBarostat.h

@@ -100,6 +100,15 @@ public:
     const Vec3& getDefaultPressure() const {
         return defaultPressure;
     }
+    /**
+     * Set the default pressure acting on the system.  This will affect any new Contexts you create,
+     * but not ones that already exist.
+     *
+     * @param pressure   the default pressure acting on the system, measured in bar.
+     */
+    void setDefaultPressure(Vec3 pressure) {
+        defaultPressure = pressure;
+    }
     /**
      * Get whether to allow the X dimension of the periodic box to change size.
      */

openmmapi/include/openmm/MonteCarloBarostat.h

@@ -74,6 +74,15 @@ public:
     double getDefaultPressure() const {
         return defaultPressure;
     }
+    /**
+     * Set the default pressure acting on the system.  This will affect any new Contexts you create,
+     * but not ones that already exist.
+     *
+     * @param pressure   the default pressure acting on the system, measured in bar.
+     */
+    void setDefaultPressure(double pressure) {
+        defaultPressure = pressure;
+    }
     /**
      * Get the frequency (in time steps) at which Monte Carlo pressure changes should be attempted.  If this is set to
      * 0, the barostat is disabled.